5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid

C12H7F3N2O2S — CID 115491188

IUPAC5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C12H7F3N2O2S/c13-12(14,15)7-1-4-10(17-5-7)20-8-2-3-9(11(18)19)16-6-8/h1-6H,(H,18,19)
InChIKeyNNHLKFUYTPNZBT-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.34
Rot. Bonds3

About 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid

5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid (PubChem CID 115491188) has the molecular formula C12H7F3N2O2S and a molecular weight of 300.26 g/mol. Its IUPAC name is 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
PubChem CID115491188
Molecular FormulaC12H7F3N2O2S
Molecular Weight300.26 g/mol
Exact Mass300.02
IUPAC Name5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C12H7F3N2O2S/c13-12(14,15)7-1-4-10(17-5-7)20-8-2-3-9(11(18)19)16-6-8/h1-6H,(H,18,19)
InChIKeyNNHLKFUYTPNZBT-UHFFFAOYSA-N
XLogP3.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid (CID 115491188) is 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(Sc2ccc(C(F)(F)F)cn2)cn1.
What is the InChIKey of 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is NNHLKFUYTPNZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O2S/c13-12(14,15)7-1-4-10(17-5-7)20-8-2-3-9(11(18)19)16-6-8/h1-6H,(H,18,19).
What are the key properties of 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid?
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 115491188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).